Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -189.098070 |
Energy at 298.15K | -189.100931 |
HF Energy | -188.599552 |
Nuclear repulsion energy | 72.529251 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3147 | 2967 | 25.02 | |||
2 | A1 | 1605 | 1513 | 5.08 | |||
3 | A1 | 1301 | 1227 | 28.55 | |||
4 | A1 | 786 | 742 | 2.17 | |||
5 | A2 | 1032 | 973 | 0.00 | |||
6 | B1 | 3252 | 3066 | 36.21 | |||
7 | B1 | 1209 | 1140 | 7.65 | |||
8 | B2 | 1287 | 1213 | 0.17 | |||
9 | B2 | 953 | 899 | 23.98 |
A | B | C |
---|---|---|
0.95723 | 0.82284 | 0.48670 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.730 |
H2 | 0.925 | 0.000 | 1.309 |
H3 | -0.925 | 0.000 | 1.309 |
O4 | 0.000 | 0.750 | -0.438 |
O5 | 0.000 | -0.750 | -0.438 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0913 | 1.0913 | 1.3882 | 1.3882 | H2 | 1.0913 | 1.8509 | 2.1139 | 2.1139 | H3 | 1.0913 | 1.8509 | 2.1139 | 2.1139 | O4 | 1.3882 | 2.1139 | 2.1139 | 1.5007 | O5 | 1.3882 | 2.1139 | 2.1139 | 1.5007 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 57.283 | C1 | O5 | O4 | 57.283 | |
H2 | C1 | H3 | 116.006 | H2 | C1 | O4 | 116.475 | |
H2 | C1 | O5 | 116.475 | H3 | C1 | O4 | 116.475 | |
H3 | C1 | O5 | 116.475 | O4 | C1 | O5 | 65.434 |